Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50144768'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144768 ((S)-2-{[(S)-1-Benzenesulfonyl-N-(2-[1,2,4]triazol-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCCn2cnnc2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C31H34N6O6S/c1-42-27-9-6-10-28(43-2)29(27)23-13-11-22(12-14-23)19-25(31(38)39)35-30(32-16-18-36-20-33-34-21-36)26-15-17-37(26)44(40,41)24-7-4-3-5-8-24/h3-14,20-21,25-26H,15-19H2,1-2H3,(H,32,35)(H,38,39)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
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